CID 72074

Amicarbalide diisethionate

Structural Information

Molecular Formula

C₁₅H₁₆N₆O

SMILES

C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=N)N)C(=N)N

InChI

InChI=1S/C15H16N6O/c16-13(17)9-3-1-5-11(7-9)20-15(22)21-12-6-2-4-10(8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)

InChIKey

KRUVSRGJKCHYMY-UHFFFAOYSA-N

Compound name

1,3-bis(3-carbamimidoylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 19
References: 213
Patents: 296.13855 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	297.14583	167.1
[M+Na]+	319.12777	170.2
[M-H]-	295.13127	173.0
[M+NH4]+	314.17237	179.3
[M+K]+	335.10171	166.7
[M+H-H2O]+	279.13581	158.0
[M+HCOO]-	341.13675	193.6
[M+CH3COO]-	355.15240	219.0
[M+Na-2H]-	317.11322	170.1
[M]+	296.13800	158.7
[M]-	296.13910	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe